EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4DJN7YG35G
EPA CompTox	DTXSID2060547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4DJN7YG35G

EPA CompTox

DTXSID2060547


InChI Key	UHKAJLSKXBADFT-UHFFFAOYSA-N
Smiles	O=C1CC(=O)c2c1cccc2
InChI	InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2

InChI Key

UHKAJLSKXBADFT-UHFFFAOYSA-N

Smiles

O=C1CC(=O)c2c1cccc2

InChI

InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2

Property Name	Value
Molecular Formula	C9H6O2
Molecular Weight	146.04
AlogP	1.46
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H6O2

Molecular Weight

146.04

AlogP

1.46

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	606-23-5
NORMAN SUSDAT
FDA SRS	4DJN7YG35G
PubChem	11815
ChemSpider	11322.0

Resources

Reference

CAS NUMBER

606-23-5

NORMAN SUSDAT

FDA SRS

4DJN7YG35G

PubChem

11815

ChemSpider

11322.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-INDANDIONE

Structure

Physicochemical Descriptors

Cross References